3-[3,5-dibromo-4-[[3-(propylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dimethyl-4-[[3-(propylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid

C42H44Br2F6N4O8 — CID 87883363

About 3-[3,5-dibromo-4-[[3-(propylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dimethyl-4-[[3-(propylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid

3-[3,5-dibromo-4-[[3-(propylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dimethyl-4-[[3-(propylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid (PubChem CID 87883363) has the molecular formula C42H44Br2F6N4O8 and a molecular weight of 1006.63 g/mol. Its IUPAC name is 3-[3,5-dibromo-4-[[3-(propylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dimethyl-4-[[3-(propylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[3,5-dibromo-4-[[3-(propylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dimethyl-4-[[3-(propylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid
• PubChem CID: 87883363
• Molecular Formula: C42H44Br2F6N4O8
• Molecular Weight: 1006.63 g/mol
• Exact Mass: 1004.14
• IUPAC Name: 3-[3,5-dibromo-4-[[3-(propylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dimethyl-4-[[3-(propylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid
• SMILES: CCCNc1cc(COc2c(Br)cc(NC(=O)CC(=O)O)cc2Br)cc(C(F)(F)F)c1.CCCNc1cc(COc2c(C)cc(NC(=O)CC(=O)O)cc2C)cc(C(F)(F)F)c1
• InChI: InChI=1S/C22H25F3N2O4.C20H19Br2F3N2O4/c1-4-5-26-17-9-15(8-16(10-17)22(23,24)25)12-31-21-13(2)6-18(7-14(21)3)27-19(28)11-20(29)30;1-2-3-26-13-5-11(4-12(6-13)20(23,24)25)10-31-19-15(21)7-14(8-16(19)22)27-17(28)9-18(29)30/h6-10,26H,4-5,11-12H2,1-3H3,(H,27,28)(H,29,30);4-8,26H,2-3,9-10H2,1H3,(H,27,28)(H,29,30)
• InChIKey: ZBPXFBJITFKWDC-UHFFFAOYSA-N
• XLogP: 11.18
• TPSA: 175.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1006.63
LogP ≤ 5	11.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dibromo-4-[[3-(propylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dimethyl-4-[[3-(propylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid?

The IUPAC name of 3-[3,5-dibromo-4-[[3-(propylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dimethyl-4-[[3-(propylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid (CID 87883363) is 3-[3,5-dibromo-4-[[3-(propylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dimethyl-4-[[3-(propylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid.

What is the SMILES notation for 3-[3,5-dibromo-4-[[3-(propylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dimethyl-4-[[3-(propylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid?

The canonical SMILES for 3-[3,5-dibromo-4-[[3-(propylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dimethyl-4-[[3-(propylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid is CCCNc1cc(COc2c(Br)cc(NC(=O)CC(=O)O)cc2Br)cc(C(F)(F)F)c1.CCCNc1cc(COc2c(C)cc(NC(=O)CC(=O)O)cc2C)cc(C(F)(F)F)c1.

What is the InChIKey of 3-[3,5-dibromo-4-[[3-(propylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dimethyl-4-[[3-(propylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid?

The InChIKey is ZBPXFBJITFKWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O4.C20H19Br2F3N2O4/c1-4-5-26-17-9-15(8-16(10-17)22(23,24)25)12-31-21-13(2)6-18(7-14(21)3)27-19(28)11-20(29)30;1-2-3-26-13-5-11(4-12(6-13)20(23,24)25)10-31-19-15(21)7-14(8-16(19)22)27-17(28)9-18(29)30/h6-10,26H,4-5,11-12H2,1-3H3,(H,27,28)(H,29,30);4-8,26H,2-3,9-10H2,1H3,(H,27,28)(H,29,30).

What are the key properties of 3-[3,5-dibromo-4-[[3-(propylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dimethyl-4-[[3-(propylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid?

3-[3,5-dibromo-4-[[3-(propylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dimethyl-4-[[3-(propylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid has a molecular weight of 1006.63 g/mol, XLogP of 11.18, 18 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,5-dibromo-4-[[3-(propylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dimethyl-4-[[3-(propylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid is sourced from PubChem (CID 87883363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).